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UAl(H4Ru)2

Alexandria ALEX

Alex-ID: agm007451393 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
UAl(H4Ru)2
Alex-ID
agm007451393
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.28
ų
Cell a
4.4248
Å
Cell b
4.4248
Å
Cell c
6.2723
Å
α angle
69.94
°
β angle
69.94
°
γ angle
57.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAl(H4Ru)2
U
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.2172
eV/atom
Corrected total energy
-62.1100
eV
Raw total energy
-62.1100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0494
eV
DOS at Fermi level
6.2367
Total magnetisation
2.9407
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

AlRu UH6Ru AlH3Ru

Computed at

2024-03-05 20:32:57.556984

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007451393).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm007451393
data_agm007451393
_cell_length_a     4.42481
_cell_length_b     4.42481
_cell_length_c     6.27226
_cell_angle_alpha  69.94034
_cell_angle_beta   69.94034
_cell_angle_gamma  57.46275
_cell_volume       95.28017
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  U1 U 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.05806 0.05806 0.32656 1.00000
  H2 H 0.28615 0.28615 0.87311 1.00000
  H3 H 0.94194 0.94194 0.67344 1.00000
  H4 H 0.71385 0.71385 0.12689 1.00000
  H5 H 0.41935 0.93987 0.67566 1.00000
  H6 H 0.58065 0.06013 0.32434 1.00000
  H7 H 0.93987 0.41935 0.67566 1.00000
  H8 H 0.06013 0.58065 0.32434 1.00000
  Ru1 Ru 0.71048 0.71048 0.86234 1.00000
  Ru2 Ru 0.28952 0.28952 0.13766 1.00000
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